(2S,3S)-3-(hydroxymethyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one
PubChem CID: 24800019
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL403946 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 641.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Uniprot Id | n.a. |
| Iupac Name | (2S,3S)-3-(hydroxymethyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.4 |
| Molecular Formula | C22H22O9 |
| Prediction Swissadme | 1.0 |
| Inchi Key | WODFFJOYEJBCNO-WMZOPIPTSA-N |
| Fcsp3 | 0.3181818181818182 |
| Logs | -4.2 |
| Rotatable Bond Count | 6.0 |
| Logd | 2.197 |
| Compound Name | (2S,3S)-3-(hydroxymethyl)-5-methoxy-2-(3,4,5-trimethoxyphenyl)-2,3-dihydropyrano[3,2-h][1,4]benzodioxin-9-one |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 430.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 430.126 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 430.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.954371283870969 |
| Inchi | InChI=1S/C22H22O9/c1-25-13-8-12(9-14(26-2)20(13)28-4)18-16(10-23)29-21-15(27-3)7-11-5-6-17(24)30-19(11)22(21)31-18/h5-9,16,18,23H,10H2,1-4H3/t16-,18-/m0/s1 |
| Smiles | COC1=CC(=CC(=C1OC)OC)[C@H]2[C@@H](OC3=C(C=C4C=CC(=O)OC4=C3O2)OC)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
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